• Title/Summary/Keyword: hSCF

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Ab Initio Quantum Mechanical Investigation of H2(An+1X2n)H2(A=C or Si, X=O or S, n = 1-2)]; Energetics, Molecular Structures, and Vibrational Frequencies

  • Choi, Kun-Sik;Kim, Hong-Young;Kim, Seung-Joon
    • Bulletin of the Korean Chemical Society
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    • v.26 no.1
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    • pp.119-126
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    • 2005
  • The geometrical parameters, vibrational frequencies, and relative energies of H$_2$(A$_{n+1}$X$_{2n}$)H$_2$ (A=C or Si, X=O or S, n = 1-2) oligomers have been investigated using high level ab initio quantum mechanical techniques with large basis sets. The equilibrium geometries have been optimized at the self-consistent field (SCF), the coupled cluster with single and double excitation (CCSD), and the CCSD with connected triple excitations [CCSD(T)] levels of theory. The highest level of theory employed in this study is cc-pVTZ CCSD(T). Harmonic vibrational frequencies and IR intensities are also determined at the SCF level of theory with various basis sets and confirm that all the optimized geometries are true minima. Also zero-point vibrational energies have been considered to predict the dimerization and the relative energies.

Ab Initio Studies on the $(HF)_2(CO)$ Trimers ($(HF)_2(CO)$ 분자착물에 관한 Ab Initio 연구)

  • Kim, Seung Hoon
    • Journal of the Korean Chemical Society
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    • v.42 no.6
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    • pp.629-637
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    • 1998
  • The HF-SCF, MP2 and B3LYP calculations have been performed on the two conceivable clusters $(HF)_2(CO)$ trimers as well as their dimer complexes FH…FH, FH…CO and FH…OC applying $6-31+G^{\ast}^{\ast}$, and $6-311+G^{\ast}^{\ast}$ basis sets. A variety of ground state properties of these trimer complexes have been listed, and compared with corresponding properties of isolated monomers and combined dimers. It was calculated that FH…CO is more stable than FH…OC by average 0.85 kcal/mol and F-H…F-H…C≡O is more stable than F-H…F-H…O≡C by 1-2 kcal/mol. The C≡O stretching bands of the F-H…F-H…C≡O and F-H…F-H…O≡C were red shifted by 24, $37\;cm^{-1}$ compared with the FH…CO and FH…OC respectively. Also, H-F stretching bands were red shifted by 54 and $353\;cm^{-1}$.

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Implementation of Spectrum Sensing Module based on IEEE 802.22 WRAN (IEEE 802.22 WRAN 기반 스펙트럼 센싱 모듈 구현)

  • Lee, Hyun-So;Kim, Kyung-Seok
    • The Journal of the Korea Contents Association
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    • v.9 no.3
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    • pp.39-48
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    • 2009
  • The Spectrum Sensing technology is the core technology of the Cognitive Radio (CR) system that is one of the future wireless communication technologies. This is the technology that temporarily allocates the frequency bandwidth by scanning surrounding wireless environments to keep licensed terminals and search the unused frequency bandwidth. In this paper, we implement the efficient Spectrum Sensing methods based on CR technology in an embedded board. The DVB-H signal with the 6MHz bandwidth is used as the RF input signal. And we confirm the Spectrum Sensing result using Modified Periodogram Method, Welch's Method, SCF Method. And also, We examine the execution speed of each of detailed functions and the performance of Spectrum Sensing methods on TI320C6416 DSP board inserted in an embedded board.

Alternative Isoforms of the mi Transcription Factor (MITF) Regulate the Expression of mMCP-6 in the Connective Tissue-Type Mast Cells Cultured with Stem Cell Factor (SCF에서 배양한 결합조직형 비만세포에서 mMCP-6 발현을 조절하는 MITF 이형체)

  • Lee, Sun-Hee;Guan, Xiu-Ying;Kim, Dae-Ki
    • Journal of Life Science
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    • v.18 no.10
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    • pp.1348-1354
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    • 2008
  • mi transcription factor (MITF) is important in regulating the differentiation of mast cells. In particular, MITF regulates the transcription of the mouse mast cell-specific serine protease (mMCP)-6 gene, which is generally expressed by the connective tissue-type of mast cells. In this study, we investigated alternative isoforms of MITF that regulate transcription of the mMCP-6 gene in bone marrow-derived cultured mast cells in mice. The expression of MITF isoforms was examined by RT-PCR. We observed that MITF-A, -E, -H and -Mc were expressed by mucosal-type mast cells cultured in the presence of IL-3, whereas the connective tissue-type mast cells cultured in the presence of stem cell factor (SCF) expressed MITF-A. Overexpression of MITF isoforms increased luciferase activity through the mMCP-6 promoter in NIH-3T3 cells and elevated the level of mMCP-6 expression in the MC/9 mast cell line. Moreover, mMCP-6 expression in mast cells was significantly inhibited by the depletion of MITF. The transcriptional activity and DNA binding of MITF-A was comparable to that of MITF isoforms, including MITF-E, -H, and -Mc. Our results therefore suggest that MITF-A may be an important isoform of MITF in regulating the transcription of mMCP-6 in mouse connective tissue mast cells.

Ab Initio Studies on Hydrogen-Bonded Dimers of Fluoromethanes with Ammonia and Water (플루오르화메탄들과 암모니아 및 물과의 수소결합 이량체들에 관한 Ab Initio 연구)

  • Soon-Ki Lee;Seung-Hoon Kim
    • Journal of the Korean Chemical Society
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    • v.37 no.4
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    • pp.408-415
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    • 1993
  • Systematic ab initio SCF calculations have been performed on the hydrogen-bonded dimers of fluoromethanes involving $CH_4,\;CH_3F,\;CH_2F_2\;and\;CHF_3$ with ammonia and water applying basis sets of 9s5p/5s and 9s5p1d/5p1d. Various ground state properties of these stable dimeric complexes have been evaluated. We compared these with corresponding properties of isolated monomers. We report equilibrium geometries, stabilization energies, dipole moments and force constants of intermolecular bonds. The effects arising as a consequence of the non-additive behavior of hydrogen bonding in chain-like oligomers are discussed. Systematic, methodical errors due to the use of the SCF approximation and the basis set dependence of the computed results are pointed out.

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Theoretical Studies on the Biochemical Roles of Zn (Zn 의 생화학적 역할에 관한 이론적 연구)

  • Kim, Ho Sun;Kim, Gwang Su
    • Journal of the Korean Chemical Society
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    • v.34 no.3
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    • pp.232-238
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    • 1990
  • To study the biological roles of Zn, we investigated simple model systems of $Zn^{++}, coordinated with OH_2 or NH_3,$ or with O=C- in peptide. The geometrical structures and net atomic charges were calculated by the ab initio HF-SCF theory using double zeta basis sets. The ligands of O-H, N-H, and O=C- are very polar due to $Zn^{++}$. Therefore, the carbon atom in peptide becomes so electrophilic that it can be easily attacked by other nucleophiles. In addition, to understand how $Zn^{++}$ is coordinated with ligands in enzyme, a molecular mechanics method is applied to the system of the enzyme of carboxypeptidase A (CPA) with the substrate of glycyltyrosine. From our results, it appears that the Zn ion is coordinated not only by four ligands in enzyme and substrate but also by one water molecule.

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A Study On Fatigue Analysis of Offshore Tubular Joints (해양 구조물 튜불러 죠인트의 피로 해석에 대한 연구)

  • Cho, K.N.;Jang, Y.S.;Ha, W.I.;Jang, C.D.;Kang, S.J.;Nam, D.H.
    • Journal of the Society of Naval Architects of Korea
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    • v.28 no.2
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    • pp.285-292
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    • 1991
  • In this paper, typical tubular joints' fatigue strength is investigated focussing un the Stress Concentration Factors calculation using Finite Element Methods. For the calculation of the SCF of the members, the joints are modeled using thin shell elements and comprehensive analysis are carried out. Related techniques for the numerical analysis are studied. Experimental studies are performed for the verification and comparison with the numerical analysis results. Model tests of K joints are carried out not only for finding SCF values but also for the calculation of fatigue lives of the joints using specially designed test facilities.

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Technology Review on Small Cell Virtualization (소형 셀 기지국 가상화 기술)

  • Bahg, Y.J.;Na, J.H.
    • Electronics and Telecommunications Trends
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    • v.31 no.5
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    • pp.90-98
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    • 2016
  • 컴퓨터 수준의 스마트 디바이스를 이용하는 현재의 이동통신 환경은 처리해야 할 정보량의 급속한 증가에 효율적으로 대응하기 위해서 새로운 시스템 및 네트워크 구조와 기술들을 연구개발하고 있고 여러 가지 후보 기술 중 대규모 고밀도 액세스 네트워크(UDN) 구조 연구에 대한 관심이 높아지고 있다. UDN 환경의 CAPEX 및 OPEX 문제를 해결하기 위해서 최근 액세스 네트워크의 공유 방안에 대한 논의 및 표준화가 진행되어 기술적으로는 인터넷 환경에서 검증된 가상화 기술의 액세스 네트워크 적용을 추진하고 있다. 이러한 동향을 반영하여 최근 SCF 주도로 완성된 소형 셀 기지국 가상화 규격이 현실적이고 실질적인 연구 결과로 평가되어 세부 사항을 분석한다.

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All-Electron Relativistic SCF Calculations for Light Atoms and Diatomic Molecules; Correct Nonrelativistic Limit Calculations with a Relativistic Method

  • Baeck, Kyoung-Koo;Lee, Yoon-Sup
    • Bulletin of the Korean Chemical Society
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    • v.12 no.6
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    • pp.699-705
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    • 1991
  • Procedures to perform reliable relativistic self-consistent-field (RSCF) calculations are described. Using light atoms and molecules, it is demonstrated that the present method always yields correct nonrelativistic limit by employing a sufficiently large value for the speed of light in RSCF calculations. Many problems associated with analytic expansions of the Dirac equations can be computationally avoided by kinetically balancing the basis sets for large and small component spinors. Results of RSCF calculations for Ne, Kr, $H_2$, and LiH indicate very small relativistic effects for these systems as expected. Trends found is these molecules, however, may be useful in understanding relativistic effects for molecules with similar valence electronic structures and heavier atoms.